N,N-dimethyl-4-[4-(2-methylpiperidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide

• ChemBase编号: 381092
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2C(C)CCCC2)cc1)N(C)C
• Canonical SMILES: CC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H31N3O4S/c1-16-6-4-5-13-23(16)20(24)17-7-9-18(10-8-17)27-19-11-14-22(15-12-19)28(25,26)21(2)3/h7-10,16,19H,4-6,11-15H2,1-3H3
• InChIKey: ZVDFAYQMGHUATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(2-methylpiperidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[4-(2-methylpiperidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-4-{4-[(2-methyl-1-piperidinyl)carbonyl]phenoxy}-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1205436
• LogD (pH = 7.4): 1.1205451
• Log P: 1.1205451
• 摩尔折射率: 109.8452 cm^3
• 极化性: 43.181767 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.58
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3